3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 363011
• Molecular Formular: C22H32N4O5
• Molecular Mass: 432.51328
• Monoisotopic Mass: 432.23727014
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CN1CCNC(=O)C1CC(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C22H32N4O5/c1-16(27)24-8-4-9-25(12-11-24)21(28)14-18-22(29)23-7-10-26(18)15-17-5-6-19(30-2)20(13-17)31-3/h5-6,13,18H,4,7-12,14-15H2,1-3H3,(H,23,29)
• InChIKey: IGMZFXDYXJGROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one
• Synonyms: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-(3,4-dimethoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744148
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4945518
• LogD (pH = 7.4): -0.9885773
• Log P: -0.9761726
• Molar Refractivity: 115.6932 cm^3
• Polarizability: 44.88816 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.09
• LOG S: 0.27
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 4